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Check out http://www.gromacs.org. 37 */ 38 #ifndef GMX_GMXLIB_NETWORK_H 39 #define GMX_GMXLIB_NETWORK_H 40 41 /* 42 * This module defines the interface of the actual communication routines. 43 */ 44 45 #include <stdio.h> 46 47 #include "gromacs/utility/basedefinitions.h" 48 #include "gromacs/utility/gmxmpi.h" 49 #include "gromacs/utility/stringutil.h" 50 #include "gromacs/utility/unique_cptr.h" 51 52 struct t_commrec; 53 struct t_filenm; 54 55 //! Free memory associated with the commrec. 56 void done_commrec(t_commrec* cr); 57 58 //! Convenience alias. 59 using CommrecHandle = gmx::unique_cptr<t_commrec, done_commrec>; 60 61 //! Allocate, initialize and return the commrec. 62 CommrecHandle init_commrec(MPI_Comm communicator); 63 64 struct t_commrec* reinitialize_commrec_for_this_thread(const t_commrec* cro); 65 66 /* Initialize communication records for thread-parallel simulations. 67 Must be called on all threads before any communication takes place by 68 the individual threads. Copies the original commrec to 69 thread-local versions (a small memory leak results because we don't 70 deallocate the old shared version). */ 71 72 void gmx_fill_commrec_from_mpi(t_commrec* cr); 73 /* Continues t_commrec construction */ 74 75 void gmx_setup_nodecomm(FILE* fplog, struct t_commrec* cr); 76 /* Sets up fast global communication for clusters with multi-core nodes */ 77 78 //! Wait until all processes in communicator have reached the barrier 79 void gmx_barrier(MPI_Comm communicator); 80 81 //! Broadcast nbytes bytes from the master to communicator 82 void gmx_bcast(int nbytes, void* b, MPI_Comm communicator); 83 84 void gmx_sumi(int nr, int r[], const struct t_commrec* cr); 85 /* Calculate the global sum of an array of ints */ 86 87 void gmx_sumli(int nr, int64_t r[], const struct t_commrec* cr); 88 /* Calculate the global sum of an array of large ints */ 89 90 void gmx_sumf(int nr, float r[], const struct t_commrec* cr); 91 /* Calculate the global sum of an array of floats */ 92 93 void gmx_sumd(int nr, double r[], const struct t_commrec* cr); 94 /* Calculate the global sum of an array of doubles */ 95 96 #if GMX_DOUBLE 97 # define gmx_sum gmx_sumd 98 #else 99 # define gmx_sum gmx_sumf 100 #endif 101 102 const char* opt2fn_master(const char* opt, int nfile, const t_filenm fnm[], t_commrec* cr); 103 /* Return the filename belonging to cmd-line option opt, or NULL when 104 * no such option or not running on master */ 105 106 [[noreturn]] void gmx_fatal_collective(int f_errno, 107 const char* file, 108 int line, 109 MPI_Comm comm, 110 gmx_bool bMaster, 111 gmx_fmtstr const char* fmt, 112 ...) gmx_format(printf, 6, 7); 113 /* As gmx_fatal declared in utility/fatalerror.h, 114 * but only the master process prints the error message. 115 * This should only be called one of the following two situations: 116 * 1) On all nodes in cr->mpi_comm_mysim, with cr!=NULL,dd==NULL. 117 * 2) On all nodes in dd->mpi_comm_all, with cr==NULL,dd!=NULL. 118 * This will call MPI_Finalize instead of MPI_Abort when possible, 119 * This is useful for handling errors in code that is executed identically 120 * for all processes. 121 */ 122 123 #endif 124